4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole

C13H15BrN2 — CID 66436392

IUPAC4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole
SMILESCCc1c(CBr)cnn1-c1cccc(C)c1
InChIInChI=1S/C13H15BrN2/c1-3-13-11(8-14)9-15-16(13)12-6-4-5-10(2)7-12/h4-7,9H,3,8H2,1-2H3
InChIKeyKUIBUXNDIMJVOQ-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.64
Rot. Bonds3

About 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole

4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole (PubChem CID 66436392) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole
PubChem CID66436392
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole
SMILESCCc1c(CBr)cnn1-c1cccc(C)c1
InChIInChI=1S/C13H15BrN2/c1-3-13-11(8-14)9-15-16(13)12-6-4-5-10(2)7-12/h4-7,9H,3,8H2,1-2H3
InChIKeyKUIBUXNDIMJVOQ-UHFFFAOYSA-N
XLogP3.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole (CID 66436392) is 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole is CCc1c(CBr)cnn1-c1cccc(C)c1.
What is the InChIKey of 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole?
The InChIKey is KUIBUXNDIMJVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-3-13-11(8-14)9-15-16(13)12-6-4-5-10(2)7-12/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole?
4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole has a molecular weight of 279.18 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-ethyl-1-(3-methylphenyl)pyrazole is sourced from PubChem (CID 66436392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).